3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide

C46H58N10O6 — CID 166985833

IUPAC3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide
SMILESCOC1(C)CCN(c2c(C#N)c(=O)n(COC3(C)CCN(c4c(C#N)c(=O)[nH]c5ccc(C(=O)NCCN(C)C)cc45)CC3)c3ccc(C(=O)NCCN4CCCC4)cc23)CC1
InChIInChI=1S/C46H58N10O6/c1-45(61-5)12-20-55(21-13-45)40-34-27-32(42(58)50-17-25-53-18-6-7-19-53)9-11-38(34)56(44(60)36(40)29-48)30-62-46(2)14-22-54(23-15-46)39-33-26-31(41(57)49-16-24-52(3)4)8-10-37(33)51-43(59)35(39)28-47/h8-11,26-27H,6-7,12-25,30H2,1-5H3,(H,49,57)(H,50,58)(H,51,59)
InChIKeyPAGPOAXUHOSVJJ-UHFFFAOYSA-N
MW847.03 g/mol
LogP3.74
Rot. Bonds14

About 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide

3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide (PubChem CID 166985833) has the molecular formula C46H58N10O6 and a molecular weight of 847.03 g/mol. Its IUPAC name is 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide.

Molecular Properties

Compound Name3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide
PubChem CID166985833
Molecular FormulaC46H58N10O6
Molecular Weight847.03 g/mol
Exact Mass846.45
IUPAC Name3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide
SMILESCOC1(C)CCN(c2c(C#N)c(=O)n(COC3(C)CCN(c4c(C#N)c(=O)[nH]c5ccc(C(=O)NCCN(C)C)cc45)CC3)c3ccc(C(=O)NCCN4CCCC4)cc23)CC1
InChIInChI=1S/C46H58N10O6/c1-45(61-5)12-20-55(21-13-45)40-34-27-32(42(58)50-17-25-53-18-6-7-19-53)9-11-38(34)56(44(60)36(40)29-48)30-62-46(2)14-22-54(23-15-46)39-33-26-31(41(57)49-16-24-52(3)4)8-10-37(33)51-43(59)35(39)28-47/h8-11,26-27H,6-7,12-25,30H2,1-5H3,(H,49,57)(H,50,58)(H,51,59)
InChIKeyPAGPOAXUHOSVJJ-UHFFFAOYSA-N
XLogP3.74
TPSA192.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide with MolForge

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Related Compounds

3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-quinoline-6-carboxamide
CID 163727840
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1H-1,7-naphthyridine-6-carboxamide
CID 138518224
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-1,5-naphthyridine-2-carboxamide
CID 164708366
4-(6-azaspiro[2.5]octan-6-yl)-3-cyano-N-(2-methoxyethyl)-2-oxo-1H-quinoline-6-carboxamide
CID 154993590
4-(6-azaspiro[2.5]octan-6-yl)-N-(azetidin-3-yl)-3-cyano-2-oxo-1H-quinoline-6-carboxamide
CID 166985671
5-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-6-methyl-2-oxo-1H-quinoline-3-carbonitrile
CID 165071805
7-cyano-8-(4-methoxy-4-methylpiperidin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-5H-1,5-naphthyridine-2-carboxamide
CID 155019269
4-(6-azaspiro[2.5]octan-6-yl)-6-methoxy-2-oxo-1H-quinoline-3-carbonitrile
CID 154993307
6-acetyl-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 155119085
3-ethynyl-4-(4-methoxy-4-methylpiperidin-1-yl)-6-[(1S,2R)-2-methylcyclopropyl]-1H-quinolin-2-one
CID 163958594
6-ethyl-3-ethynyl-7-fluoro-4-(4-methoxy-4-methylpiperidin-1-yl)-1H-quinolin-2-one
CID 163958592
1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carbonitrile
CID 58799271

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide?
The IUPAC name of 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide (CID 166985833) is 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide.
What is the SMILES notation for 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide?
The canonical SMILES for 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide is COC1(C)CCN(c2c(C#N)c(=O)n(COC3(C)CCN(c4c(C#N)c(=O)[nH]c5ccc(C(=O)NCCN(C)C)cc45)CC3)c3ccc(C(=O)NCCN4CCCC4)cc23)CC1.
What is the InChIKey of 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide?
The InChIKey is PAGPOAXUHOSVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N10O6/c1-45(61-5)12-20-55(21-13-45)40-34-27-32(42(58)50-17-25-53-18-6-7-19-53)9-11-38(34)56(44(60)36(40)29-48)30-62-46(2)14-22-54(23-15-46)39-33-26-31(41(57)49-16-24-52(3)4)8-10-37(33)51-43(59)35(39)28-47/h8-11,26-27H,6-7,12-25,30H2,1-5H3,(H,49,57)(H,50,58)(H,51,59).
What are the key properties of 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide?
3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide has a molecular weight of 847.03 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-[[1-[3-cyano-6-[2-(dimethylamino)ethylcarbamoyl]-2-oxo-1H-quinolin-4-yl]-4-methylpiperidin-4-yl]oxymethyl]-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-6-carboxamide is sourced from PubChem (CID 166985833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).